1-[(2,3-dimethoxyphenyl)methyl]-3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 488618
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1(CC1)CC)O
• Canonical SMILES: CCC1(NCC2(O)CCCN(C2=O)Cc2cccc(c2OC)OC)CC1
• InChI: InChI=1S/C20H30N2O4/c1-4-19(10-11-19)21-14-20(24)9-6-12-22(18(20)23)13-15-7-5-8-16(25-2)17(15)26-3/h5,7-8,21,24H,4,6,9-14H2,1-3H3
• InChIKey: KYXPPKVGAMOVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5149314
• LogD (pH = 7.4): -0.2207991
• Log P: 1.6069182
• 摩尔折射率: 99.8493 cm^3
• 极化性: 39.364388 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.08
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8